2-chloro-N-[3-(pyrrolidin-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 43430
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NCCCN1CCCC1
• Canonical SMILES: Clc1ccccc1S(=O)(=O)NCCCN1CCCC1
• InChI: InChI=1S/C13H19ClN2O2S/c14-12-6-1-2-7-13(12)19(17,18)15-8-5-11-16-9-3-4-10-16/h1-2,6-7,15H,3-5,8-11H2
• InChIKey: XZTPOELGVIDQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(pyrrolidin-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N-[3-(pyrrolidin-1-yl)propyl]benzenesulfonamide
• Synonyms: 2-chloro-N-[3-(1-pyrrolidinyl)propyl]benzenesulfonamide; 2-Chloro-N-[3-(1-pyrrolidinyl)propyl]-benzenesulfonamide

Database IDs

• MDL Number: MFCD02557237
• PubChem SID: 162048193
• PubChem CID: 8843225

CALCULATED PROPERTIES

• Acid pKa: 9.167527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9106833
• LogD (pH = 7.4): 0.84559286
• Log P: 1.5758666
• Molar Refractivity: 78.3429 cm^3
• Polarizability: 31.20502 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%